PC-Compounds ::= {
{
id {
id cid 16758507
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
19,
19,
20,
20,
21,
22,
22,
22,
23,
24,
24,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
32,
32,
32
},
aid2 {
11,
12,
13,
21,
17,
25,
10,
18,
20,
30,
21,
25,
31,
32,
31,
23,
13,
17,
33,
14,
15,
34,
16,
35,
18,
36,
37,
16,
38,
39,
40,
41,
42,
43,
20,
22,
24,
44,
23,
45,
26,
46,
47,
48,
49,
27,
50,
28,
51,
52,
53,
29,
54,
55,
56,
57,
31,
58,
59,
60,
61,
62,
63,
64,
65
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 17,
bottom 13,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 15,
bottom 14,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 16,
bottom 11,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 20,
top 24,
bottom 22,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 5,
top 19,
bottom 23,
below 45,
parity clockwise,
type tetrahedral
},
planar {
left 10,
ltop -1,
lbottom 4,
right 23,
rtop 49,
rbottom 20,
parity opposite,
type planar
},
planar {
left 24,
ltop 19,
lbottom 50,
right 27,
rtop 29,
rbottom 54,
parity same,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 149904, 10, -4 },
{ 141244, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 3732, 10, -3 },
{ 123923, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 123923, 10, -4 },
{ 2866, 10, -3 },
{ 132583, 10, -4 },
{ 97942, 10, -4 },
{ 141244, 10, -4 },
{ 158564, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 84607, 10, -4 },
{ 76636, 10, -4 },
{ 120632, 10, -4 },
{ 106603, 10, -4 },
{ 127023, 10, -4 },
{ 129292, 10, -4 },
{ 120823, 10, -4 },
{ 111972, 10, -4 },
{ 109893, 10, -4 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 123923, 10, -4 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 136569, 10, -4 },
{ 128598, 10, -4 },
{ 91742, 10, -4 },
{ 97942, 10, -4 },
{ 104142, 10, -4 },
{ 155464, 10, -4 },
{ 163933, 10, -4 },
{ 161664, 10, -4 }
},
y {
{ 25, 10, -2 },
{ 225, 10, -2 },
{ -75, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ 375, 10, -2 },
{ -75, 10, -2 },
{ -225, 10, -2 },
{ -375, 10, -2 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ 225, 10, -2 },
{ 25, 10, -2 },
{ 75, 10, -2 },
{ -125, 10, -2 },
{ -75, 10, -2 },
{ 325, 10, -2 },
{ -75, 10, -2 },
{ 25, 10, -2 },
{ -225, 10, -2 },
{ -125, 10, -2 },
{ 375, 10, -2 },
{ -275, 10, -2 },
{ -225, 10, -2 },
{ -225, 10, -2 },
{ -225, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ 13, 10, -2 },
{ 13, 10, -2 },
{ 237, 10, -2 },
{ -2249, 10, -4 },
{ -2249, 10, -4 },
{ 206, 10, -2 },
{ 287, 10, -2 },
{ 8326, 10, -4 },
{ 1423, 10, -4 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ -156, 10, -2 },
{ -137, 10, -2 },
{ -12869, 10, -4 },
{ -44, 10, -2 },
{ -2131, 10, -4 },
{ 56, 10, -2 },
{ -256, 10, -2 },
{ 42869, 10, -4 },
{ 406, 10, -2 },
{ 32131, 10, -4 },
{ -337, 10, -2 },
{ -225, 10, -2 },
{ -287, 10, -2 },
{ -225, 10, -2 },
{ -1775, 10, -3 },
{ -1775, 10, -3 },
{ -225, 10, -2 },
{ -287, 10, -2 },
{ -225, 10, -2 },
{ -32869, 10, -4 },
{ -306, 10, -2 },
{ -22131, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
11,
12,
13,
19,
20
},
aid2 {
17,
14,
2,
22,
5
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 689, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 10
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 16
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07A3C000000000000000000000000000000000000002000
00000000000000000000001E00040000000D14E18006020800100400A80030F308040000002000
0008080130000801040000210002100005C0000A20020000000800000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(Z,5R,6S,7Z)-7-[2-[(2S,3S,6R)-3-acetoxy-2-(acetoxymethyl)-3,6-dihydro-2H-pyra
n-6-yl]ethoxyimino]-6-methoxy-5-methyl-hept-3-enoate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z,5R,6S,7Z)-7-[2-[(2S,3S,6R)-3-acetyloxy-2-(acetyloxymeth
yl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]-6-methoxy-5-methyl-3-heptenoic acid
methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(Z,5R,6S,7Z)-7-[2-[(2S,3S,6R
)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino
]-6-methoxy-5-methylhept-3-enoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(Z,5R,6S,7Z)-7-[2-[(2S,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-
pyran-6-yl]ethoxyimino]-6-methoxy-5-methylhept-3-enoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(Z,5R,6S,7Z)-7-[2-[(2S,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-
pyran-6-yl]ethoxyimino]-6-methoxy-5-methyl-hept-3-enoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z,5R,6S,7Z)-7-[2-[(2S,3S,6R)-3-acetoxy-2-(acetoxymethyl)-
3,6-dihydro-2H-pyran-6-yl]ethyloximino]-6-methoxy-5-methyl-hept-3-enoic acid
methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H33NO9/c1-15(7-6-8-22(26)28-5)20(27-4)13-23-30
-12-11-18-9-10-19(31-17(3)25)21(32-18)14-29-16(2)24/h6-7,9-10,13,15,18-21H,8,1
1-12,14H2,1-5H3/b7-6-,23-13-/t15-,18+,19+,20-,21+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "IYIIFDROROEPSE-LSNSKMPZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 17, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "455.21553163"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H33NO9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "455.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C=CCC(=O)OC)C(C=NOCCC1C=CC(C(O1)COC(=O)C)OC(=O)C)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@H](/C=C\CC(=O)OC)[C@@H](/C=N\OCC[C@@H]1C=C[C@@H]([C@@H
](O1)COC(=O)C)OC(=O)C)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 119, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "455.21553163"
}
},
count {
heavy-atom 32,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}